CID 4246784

Methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate

Structural Information

Molecular Formula
C12H11F3O4
SMILES
COC(=O)C(CC(=O)C1=CC=CC=C1)(C(F)(F)F)O
InChI
InChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3
InChIKey
JAPSHNKZJDVTJI-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06094 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.068216 155.5
[M+Na]+ 299.050158 162.2
[M-H]- 275.053664 153.8
[M+NH4]+ 294.094763 170.6
[M+K]+ 315.024098 160.3
[M+H-H2O]+ 259.058200 147.6
[M+HCOO]- 321.059141 170.6
[M+CH3COO]- 335.074791 193.4
[M+Na-2H]- 297.035606 159.4
[M]+ 276.06039142 153.0
[M]- 276.06148858 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.